Information card for entry 4133406

Structure parameters

• Formula: C34 H23 I O3 S
• Calculated formula: C34 H23 I O3 S
• SMILES: IC(=C(\S(=O)(=O)c1ccccc1)c1c2c(cccc2)ccc1O)\c1c2c(cccc2)ccc1c1ccccc1
• Title of publication: Enantioselective Construction of Vicinal Diaxial Styrenes and Multiaxis System via Organocatalysis.
• Authors of publication: Tan, Yu; Jia, Shiqi; Hu, Fangli; Liu, Yidong; Peng, Lei; Li, Dongmei; Yan, Hailong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 16893 - 16898
• a: 9.3269 ± 0.0004 Å
• b: 18.8579 ± 0.001 Å
• c: 9.8275 ± 0.0004 Å
• α: 90°
• β: 101.531 ± 0.005°
• γ: 90°
• Cell volume: 1693.63 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No